| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3979403
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O4
Molecular Weight: 421.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(O)=C2C(=O)Nc3cc(Cl)c(-c4ccc5c(ccn5C)c4)cc32)on1
Standard InChI: InChI=1S/C22H16ClN3O4/c1-26-6-5-12-7-11(3-4-17(12)26)13-8-14-16(9-15(13)23)24-22(28)20(14)21(27)18-10-19(29-2)25-30-18/h3-10,27H,1-2H3,(H,24,28)
Standard InChI Key: PWMNTTDPDBOAHL-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase, beta-1 subunit 56 Activities
5'-AMP-activated protein kinase catalytic subunit alpha-2/beta-1/gamma-2 6 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
5'-AMP-activated protein kinase subunit beta-2 1 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 421.84 | Molecular Weight (Monoisotopic): 421.0829 | AlogP: 4.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.52 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.60 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 0.98 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.79 |
References
| 1. Cameron KO, Kurumbail RG.. (2016) Recent progress in the identification of adenosine monophosphate-activated protein kinase (AMPK) activators., 26 (21): [PMID:27727125] [10.1016/j.bmcl.2016.09.065] |
Source
Source(1):